1-[3-(2,6-dimethylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea

C19H21F3N2O2 — CID 108881565

IUPAC1-[3-(2,6-dimethylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1cccc(C)c1OCCCNC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H21F3N2O2/c1-13-6-3-7-14(2)17(13)26-11-5-10-23-18(25)24-16-9-4-8-15(12-16)19(20,21)22/h3-4,6-9,12H,5,10-11H2,1-2H3,(H2,23,24,25)
InChIKeyYMUDORFWQXABKP-UHFFFAOYSA-N
MW366.38 g/mol
LogP4.91
Rot. Bonds6

About 1-[3-(2,6-dimethylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[3-(2,6-dimethylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 108881565) has the molecular formula C19H21F3N2O2 and a molecular weight of 366.38 g/mol. Its IUPAC name is 1-[3-(2,6-dimethylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(2,6-dimethylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID108881565
Molecular FormulaC19H21F3N2O2
Molecular Weight366.38 g/mol
Exact Mass366.16
IUPAC Name1-[3-(2,6-dimethylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1cccc(C)c1OCCCNC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H21F3N2O2/c1-13-6-3-7-14(2)17(13)26-11-5-10-23-18(25)24-16-9-4-8-15(12-16)19(20,21)22/h3-4,6-9,12H,5,10-11H2,1-2H3,(H2,23,24,25)
InChIKeyYMUDORFWQXABKP-UHFFFAOYSA-N
XLogP4.91
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2,6-dimethylphenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 112973376
1-[3-(4-tert-butylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108882674
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 28511821
1-[2-(2-fluorophenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 112970275
1-(6-aminohexyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 107844330
1-[2-(3,4-difluorophenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 112976406
N-(3-methoxypropyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 3114001
1-(5-methylnaphthalen-1-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 170254167
1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea
CID 108881416
1-[3-(tert-butylamino)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 146622176
N-[3-[2-(2,3,6-trimethylphenoxy)ethylcarbamoylamino]phenyl]acetamide
CID 112974359

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dimethylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(2,6-dimethylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 108881565) is 1-[3-(2,6-dimethylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(2,6-dimethylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(2,6-dimethylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea is Cc1cccc(C)c1OCCCNC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-(2,6-dimethylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is YMUDORFWQXABKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O2/c1-13-6-3-7-14(2)17(13)26-11-5-10-23-18(25)24-16-9-4-8-15(12-16)19(20,21)22/h3-4,6-9,12H,5,10-11H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[3-(2,6-dimethylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-(2,6-dimethylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 366.38 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dimethylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 108881565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).